Phenethyl isothiocyanate
precursor
Showing entry for Phenethyl isothiocyanate
Identification
- PhytoHub ID
- PHUB000824
- Name
- Phenethyl isothiocyanate
- Systematic Name
- Not Available
- Synonyms
- PEITC
- Phenylethyl isothiocyanate
- CAS Number
- 2257-09-2
- Average Mass
- 163.24
- Monoisotopic Mass
- 163.045570468
- Chemical Formula
- C9H9NS
- IUPAC Name
- (2-isothiocyanatoethyl)benzene
- InChI Key
- IZJDOKYDEWTZSO-UHFFFAOYSA-N
- InChI Identifier
InChI=1S/C9H9NS/c11-8-10-7-6-9-4-2-1-3-5-9/h1-5H,6-7H2
- SMILES
S=C=NCCC1=CC=CC=C1
- Structure
Structure for Phenethyl isothiocyanate
Calculated Properties
- Solubility (ALOGPS)
- 2.77e-02 g/l
- LogS (ALOGPS)
- -3.77
- LogP (ALOGPS)
- 3.41
- Hydrogen Acceptors
- 1
- Hydrogen Donors
- 0
- Rotatable Bond Count
- 3
- Polar Surface Area
- 12.36
- Refractivity
- 50.6967
- Polarizability
- 18.10142290717055
- Formal Charge
- 0
- Physiological Charge
- 0
- pKa (strongest basic)
- 1.3558899414749934
- pKa (strongest acidic)
- Not Available
- Number of Rings
- 1
- Rule of Five
- Yes
- Bioavailability
- Yes
- Ghose Filter
- Yes
- Veber's Rule
- Yes
- MDDR-like Rule
- No
External Links
- PubChem
- 16741
- ChEBI
- 351346
- Chemistry Dashboard
- DTXSID5021120
- MetaboLights
- MTBLC351346
- PeakForestCompound
- 000624
Taxonomy as Precursor
- Family
- N-containing compounds
- Class
- Isothiocyanates
- Sub-class
- Not Available
Classyfire Taxonomy
- Kingdom Name
- Organic compounds
- Class
- Benzene and substituted derivatives
- Super-class
- Benzenoids
- Sub-class
- Not Available
- Direct Parent Name
- Benzene and substituted derivatives
- Alternative Parent Names
- ["Hydrocarbon derivatives", "Isothiocyanates", "Organonitrogen compounds", "Organopnictogen compounds", "Propargyl-type 1,3-dipolar organic compounds"]
- External Descriptor Annotations
- ["isothiocyanate"]
- Substituent Names
- ["Aromatic homomonocyclic compound", "Hydrocarbon derivative", "Isothiocyanate", "Monocyclic benzene moiety", "Organic 1,3-dipolar compound", "Organic nitrogen compound", "Organonitrogen compound", "Organopnictogen compound", "Organosulfur compound", "Propargyl-type 1,3-dipolar organic compound"]
Spectra from Online Resources
| Record ID | Source | Description | View |
|---|---|---|---|
| JP000925 | MassBank | EI-B Spectrum - -, [M]+* | View Spectra |
| JP004523 | MassBank | EI-B Spectrum - -, [M]+* | View Spectra |
Food Sources
| Name | Group | |||
|---|---|---|---|---|
| Horseradish | Herbs and Spices | Publications | Show | |
| Turnip | Vegetables, Root vegetables | Publications | Show | |
| Watercress | Vegetables, Leaf vegetables | Publications | Show |
Metabolism
No metabolism information available
Inter-Individual Variations Metabolism
No data on inter-individual variations available